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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse4_1_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
109 __m128d dummy_mask,cutoff_mask;
110 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
111 __m128d one = _mm_set1_pd(1.0);
112 __m128d two = _mm_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 krf = _mm_set1_pd(fr->ic->k_rf);
127 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
128 crf = _mm_set1_pd(fr->ic->c_rf);
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
136 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
137 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 jq0 = _mm_set1_pd(charge[inr+0]);
141 jq1 = _mm_set1_pd(charge[inr+1]);
142 jq2 = _mm_set1_pd(charge[inr+2]);
143 vdwjidx0A = 2*vdwtype[inr+0];
144 qq00 = _mm_mul_pd(iq0,jq0);
145 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
146 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
147 qq01 = _mm_mul_pd(iq0,jq1);
148 qq02 = _mm_mul_pd(iq0,jq2);
149 qq10 = _mm_mul_pd(iq1,jq0);
150 qq11 = _mm_mul_pd(iq1,jq1);
151 qq12 = _mm_mul_pd(iq1,jq2);
152 qq20 = _mm_mul_pd(iq2,jq0);
153 qq21 = _mm_mul_pd(iq2,jq1);
154 qq22 = _mm_mul_pd(iq2,jq2);
156 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
157 rcutoff_scalar = fr->rcoulomb;
158 rcutoff = _mm_set1_pd(rcutoff_scalar);
159 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
161 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
162 rvdw = _mm_set1_pd(fr->rvdw);
164 /* Avoid stupid compiler warnings */
172 /* Start outer loop over neighborlists */
173 for(iidx=0; iidx<nri; iidx++)
175 /* Load shift vector for this list */
176 i_shift_offset = DIM*shiftidx[iidx];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
188 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
190 fix0 = _mm_setzero_pd();
191 fiy0 = _mm_setzero_pd();
192 fiz0 = _mm_setzero_pd();
193 fix1 = _mm_setzero_pd();
194 fiy1 = _mm_setzero_pd();
195 fiz1 = _mm_setzero_pd();
196 fix2 = _mm_setzero_pd();
197 fiy2 = _mm_setzero_pd();
198 fiz2 = _mm_setzero_pd();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_pd();
202 vvdwsum = _mm_setzero_pd();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
208 /* Get j neighbor index, and coordinate index */
211 j_coord_offsetA = DIM*jnrA;
212 j_coord_offsetB = DIM*jnrB;
214 /* load j atom coordinates */
215 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
216 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
218 /* Calculate displacement vector */
219 dx00 = _mm_sub_pd(ix0,jx0);
220 dy00 = _mm_sub_pd(iy0,jy0);
221 dz00 = _mm_sub_pd(iz0,jz0);
222 dx01 = _mm_sub_pd(ix0,jx1);
223 dy01 = _mm_sub_pd(iy0,jy1);
224 dz01 = _mm_sub_pd(iz0,jz1);
225 dx02 = _mm_sub_pd(ix0,jx2);
226 dy02 = _mm_sub_pd(iy0,jy2);
227 dz02 = _mm_sub_pd(iz0,jz2);
228 dx10 = _mm_sub_pd(ix1,jx0);
229 dy10 = _mm_sub_pd(iy1,jy0);
230 dz10 = _mm_sub_pd(iz1,jz0);
231 dx11 = _mm_sub_pd(ix1,jx1);
232 dy11 = _mm_sub_pd(iy1,jy1);
233 dz11 = _mm_sub_pd(iz1,jz1);
234 dx12 = _mm_sub_pd(ix1,jx2);
235 dy12 = _mm_sub_pd(iy1,jy2);
236 dz12 = _mm_sub_pd(iz1,jz2);
237 dx20 = _mm_sub_pd(ix2,jx0);
238 dy20 = _mm_sub_pd(iy2,jy0);
239 dz20 = _mm_sub_pd(iz2,jz0);
240 dx21 = _mm_sub_pd(ix2,jx1);
241 dy21 = _mm_sub_pd(iy2,jy1);
242 dz21 = _mm_sub_pd(iz2,jz1);
243 dx22 = _mm_sub_pd(ix2,jx2);
244 dy22 = _mm_sub_pd(iy2,jy2);
245 dz22 = _mm_sub_pd(iz2,jz2);
247 /* Calculate squared distance and things based on it */
248 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
249 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
250 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
251 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
252 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
253 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
254 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
255 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
256 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
258 rinv00 = gmx_mm_invsqrt_pd(rsq00);
259 rinv01 = gmx_mm_invsqrt_pd(rsq01);
260 rinv02 = gmx_mm_invsqrt_pd(rsq02);
261 rinv10 = gmx_mm_invsqrt_pd(rsq10);
262 rinv11 = gmx_mm_invsqrt_pd(rsq11);
263 rinv12 = gmx_mm_invsqrt_pd(rsq12);
264 rinv20 = gmx_mm_invsqrt_pd(rsq20);
265 rinv21 = gmx_mm_invsqrt_pd(rsq21);
266 rinv22 = gmx_mm_invsqrt_pd(rsq22);
268 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
269 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
270 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
271 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
272 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
273 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
274 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
275 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
276 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
278 fjx0 = _mm_setzero_pd();
279 fjy0 = _mm_setzero_pd();
280 fjz0 = _mm_setzero_pd();
281 fjx1 = _mm_setzero_pd();
282 fjy1 = _mm_setzero_pd();
283 fjz1 = _mm_setzero_pd();
284 fjx2 = _mm_setzero_pd();
285 fjy2 = _mm_setzero_pd();
286 fjz2 = _mm_setzero_pd();
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 if (gmx_mm_any_lt(rsq00,rcutoff2))
295 /* REACTION-FIELD ELECTROSTATICS */
296 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
297 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
299 /* LENNARD-JONES DISPERSION/REPULSION */
301 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
302 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
303 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
304 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
305 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
306 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
308 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velec = _mm_and_pd(velec,cutoff_mask);
312 velecsum = _mm_add_pd(velecsum,velec);
313 vvdw = _mm_and_pd(vvdw,cutoff_mask);
314 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
316 fscal = _mm_add_pd(felec,fvdw);
318 fscal = _mm_and_pd(fscal,cutoff_mask);
320 /* Calculate temporary vectorial force */
321 tx = _mm_mul_pd(fscal,dx00);
322 ty = _mm_mul_pd(fscal,dy00);
323 tz = _mm_mul_pd(fscal,dz00);
325 /* Update vectorial force */
326 fix0 = _mm_add_pd(fix0,tx);
327 fiy0 = _mm_add_pd(fiy0,ty);
328 fiz0 = _mm_add_pd(fiz0,tz);
330 fjx0 = _mm_add_pd(fjx0,tx);
331 fjy0 = _mm_add_pd(fjy0,ty);
332 fjz0 = _mm_add_pd(fjz0,tz);
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 if (gmx_mm_any_lt(rsq01,rcutoff2))
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
345 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
347 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velec = _mm_and_pd(velec,cutoff_mask);
351 velecsum = _mm_add_pd(velecsum,velec);
355 fscal = _mm_and_pd(fscal,cutoff_mask);
357 /* Calculate temporary vectorial force */
358 tx = _mm_mul_pd(fscal,dx01);
359 ty = _mm_mul_pd(fscal,dy01);
360 tz = _mm_mul_pd(fscal,dz01);
362 /* Update vectorial force */
363 fix0 = _mm_add_pd(fix0,tx);
364 fiy0 = _mm_add_pd(fiy0,ty);
365 fiz0 = _mm_add_pd(fiz0,tz);
367 fjx1 = _mm_add_pd(fjx1,tx);
368 fjy1 = _mm_add_pd(fjy1,ty);
369 fjz1 = _mm_add_pd(fjz1,tz);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 if (gmx_mm_any_lt(rsq02,rcutoff2))
380 /* REACTION-FIELD ELECTROSTATICS */
381 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
382 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
384 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velec = _mm_and_pd(velec,cutoff_mask);
388 velecsum = _mm_add_pd(velecsum,velec);
392 fscal = _mm_and_pd(fscal,cutoff_mask);
394 /* Calculate temporary vectorial force */
395 tx = _mm_mul_pd(fscal,dx02);
396 ty = _mm_mul_pd(fscal,dy02);
397 tz = _mm_mul_pd(fscal,dz02);
399 /* Update vectorial force */
400 fix0 = _mm_add_pd(fix0,tx);
401 fiy0 = _mm_add_pd(fiy0,ty);
402 fiz0 = _mm_add_pd(fiz0,tz);
404 fjx2 = _mm_add_pd(fjx2,tx);
405 fjy2 = _mm_add_pd(fjy2,ty);
406 fjz2 = _mm_add_pd(fjz2,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 if (gmx_mm_any_lt(rsq10,rcutoff2))
417 /* REACTION-FIELD ELECTROSTATICS */
418 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
419 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
421 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velec = _mm_and_pd(velec,cutoff_mask);
425 velecsum = _mm_add_pd(velecsum,velec);
429 fscal = _mm_and_pd(fscal,cutoff_mask);
431 /* Calculate temporary vectorial force */
432 tx = _mm_mul_pd(fscal,dx10);
433 ty = _mm_mul_pd(fscal,dy10);
434 tz = _mm_mul_pd(fscal,dz10);
436 /* Update vectorial force */
437 fix1 = _mm_add_pd(fix1,tx);
438 fiy1 = _mm_add_pd(fiy1,ty);
439 fiz1 = _mm_add_pd(fiz1,tz);
441 fjx0 = _mm_add_pd(fjx0,tx);
442 fjy0 = _mm_add_pd(fjy0,ty);
443 fjz0 = _mm_add_pd(fjz0,tz);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 if (gmx_mm_any_lt(rsq11,rcutoff2))
454 /* REACTION-FIELD ELECTROSTATICS */
455 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
456 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
458 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velec = _mm_and_pd(velec,cutoff_mask);
462 velecsum = _mm_add_pd(velecsum,velec);
466 fscal = _mm_and_pd(fscal,cutoff_mask);
468 /* Calculate temporary vectorial force */
469 tx = _mm_mul_pd(fscal,dx11);
470 ty = _mm_mul_pd(fscal,dy11);
471 tz = _mm_mul_pd(fscal,dz11);
473 /* Update vectorial force */
474 fix1 = _mm_add_pd(fix1,tx);
475 fiy1 = _mm_add_pd(fiy1,ty);
476 fiz1 = _mm_add_pd(fiz1,tz);
478 fjx1 = _mm_add_pd(fjx1,tx);
479 fjy1 = _mm_add_pd(fjy1,ty);
480 fjz1 = _mm_add_pd(fjz1,tz);
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 if (gmx_mm_any_lt(rsq12,rcutoff2))
491 /* REACTION-FIELD ELECTROSTATICS */
492 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
493 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
495 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
497 /* Update potential sum for this i atom from the interaction with this j atom. */
498 velec = _mm_and_pd(velec,cutoff_mask);
499 velecsum = _mm_add_pd(velecsum,velec);
503 fscal = _mm_and_pd(fscal,cutoff_mask);
505 /* Calculate temporary vectorial force */
506 tx = _mm_mul_pd(fscal,dx12);
507 ty = _mm_mul_pd(fscal,dy12);
508 tz = _mm_mul_pd(fscal,dz12);
510 /* Update vectorial force */
511 fix1 = _mm_add_pd(fix1,tx);
512 fiy1 = _mm_add_pd(fiy1,ty);
513 fiz1 = _mm_add_pd(fiz1,tz);
515 fjx2 = _mm_add_pd(fjx2,tx);
516 fjy2 = _mm_add_pd(fjy2,ty);
517 fjz2 = _mm_add_pd(fjz2,tz);
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
525 if (gmx_mm_any_lt(rsq20,rcutoff2))
528 /* REACTION-FIELD ELECTROSTATICS */
529 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
530 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
532 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velec = _mm_and_pd(velec,cutoff_mask);
536 velecsum = _mm_add_pd(velecsum,velec);
540 fscal = _mm_and_pd(fscal,cutoff_mask);
542 /* Calculate temporary vectorial force */
543 tx = _mm_mul_pd(fscal,dx20);
544 ty = _mm_mul_pd(fscal,dy20);
545 tz = _mm_mul_pd(fscal,dz20);
547 /* Update vectorial force */
548 fix2 = _mm_add_pd(fix2,tx);
549 fiy2 = _mm_add_pd(fiy2,ty);
550 fiz2 = _mm_add_pd(fiz2,tz);
552 fjx0 = _mm_add_pd(fjx0,tx);
553 fjy0 = _mm_add_pd(fjy0,ty);
554 fjz0 = _mm_add_pd(fjz0,tz);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 if (gmx_mm_any_lt(rsq21,rcutoff2))
565 /* REACTION-FIELD ELECTROSTATICS */
566 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
567 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
569 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
571 /* Update potential sum for this i atom from the interaction with this j atom. */
572 velec = _mm_and_pd(velec,cutoff_mask);
573 velecsum = _mm_add_pd(velecsum,velec);
577 fscal = _mm_and_pd(fscal,cutoff_mask);
579 /* Calculate temporary vectorial force */
580 tx = _mm_mul_pd(fscal,dx21);
581 ty = _mm_mul_pd(fscal,dy21);
582 tz = _mm_mul_pd(fscal,dz21);
584 /* Update vectorial force */
585 fix2 = _mm_add_pd(fix2,tx);
586 fiy2 = _mm_add_pd(fiy2,ty);
587 fiz2 = _mm_add_pd(fiz2,tz);
589 fjx1 = _mm_add_pd(fjx1,tx);
590 fjy1 = _mm_add_pd(fjy1,ty);
591 fjz1 = _mm_add_pd(fjz1,tz);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 if (gmx_mm_any_lt(rsq22,rcutoff2))
602 /* REACTION-FIELD ELECTROSTATICS */
603 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
604 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
606 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
608 /* Update potential sum for this i atom from the interaction with this j atom. */
609 velec = _mm_and_pd(velec,cutoff_mask);
610 velecsum = _mm_add_pd(velecsum,velec);
614 fscal = _mm_and_pd(fscal,cutoff_mask);
616 /* Calculate temporary vectorial force */
617 tx = _mm_mul_pd(fscal,dx22);
618 ty = _mm_mul_pd(fscal,dy22);
619 tz = _mm_mul_pd(fscal,dz22);
621 /* Update vectorial force */
622 fix2 = _mm_add_pd(fix2,tx);
623 fiy2 = _mm_add_pd(fiy2,ty);
624 fiz2 = _mm_add_pd(fiz2,tz);
626 fjx2 = _mm_add_pd(fjx2,tx);
627 fjy2 = _mm_add_pd(fjy2,ty);
628 fjz2 = _mm_add_pd(fjz2,tz);
632 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
634 /* Inner loop uses 342 flops */
641 j_coord_offsetA = DIM*jnrA;
643 /* load j atom coordinates */
644 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
645 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
647 /* Calculate displacement vector */
648 dx00 = _mm_sub_pd(ix0,jx0);
649 dy00 = _mm_sub_pd(iy0,jy0);
650 dz00 = _mm_sub_pd(iz0,jz0);
651 dx01 = _mm_sub_pd(ix0,jx1);
652 dy01 = _mm_sub_pd(iy0,jy1);
653 dz01 = _mm_sub_pd(iz0,jz1);
654 dx02 = _mm_sub_pd(ix0,jx2);
655 dy02 = _mm_sub_pd(iy0,jy2);
656 dz02 = _mm_sub_pd(iz0,jz2);
657 dx10 = _mm_sub_pd(ix1,jx0);
658 dy10 = _mm_sub_pd(iy1,jy0);
659 dz10 = _mm_sub_pd(iz1,jz0);
660 dx11 = _mm_sub_pd(ix1,jx1);
661 dy11 = _mm_sub_pd(iy1,jy1);
662 dz11 = _mm_sub_pd(iz1,jz1);
663 dx12 = _mm_sub_pd(ix1,jx2);
664 dy12 = _mm_sub_pd(iy1,jy2);
665 dz12 = _mm_sub_pd(iz1,jz2);
666 dx20 = _mm_sub_pd(ix2,jx0);
667 dy20 = _mm_sub_pd(iy2,jy0);
668 dz20 = _mm_sub_pd(iz2,jz0);
669 dx21 = _mm_sub_pd(ix2,jx1);
670 dy21 = _mm_sub_pd(iy2,jy1);
671 dz21 = _mm_sub_pd(iz2,jz1);
672 dx22 = _mm_sub_pd(ix2,jx2);
673 dy22 = _mm_sub_pd(iy2,jy2);
674 dz22 = _mm_sub_pd(iz2,jz2);
676 /* Calculate squared distance and things based on it */
677 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
678 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
679 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
680 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
681 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
682 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
683 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
684 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
685 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
687 rinv00 = gmx_mm_invsqrt_pd(rsq00);
688 rinv01 = gmx_mm_invsqrt_pd(rsq01);
689 rinv02 = gmx_mm_invsqrt_pd(rsq02);
690 rinv10 = gmx_mm_invsqrt_pd(rsq10);
691 rinv11 = gmx_mm_invsqrt_pd(rsq11);
692 rinv12 = gmx_mm_invsqrt_pd(rsq12);
693 rinv20 = gmx_mm_invsqrt_pd(rsq20);
694 rinv21 = gmx_mm_invsqrt_pd(rsq21);
695 rinv22 = gmx_mm_invsqrt_pd(rsq22);
697 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
698 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
699 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
700 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
701 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
702 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
703 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
704 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
705 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
707 fjx0 = _mm_setzero_pd();
708 fjy0 = _mm_setzero_pd();
709 fjz0 = _mm_setzero_pd();
710 fjx1 = _mm_setzero_pd();
711 fjy1 = _mm_setzero_pd();
712 fjz1 = _mm_setzero_pd();
713 fjx2 = _mm_setzero_pd();
714 fjy2 = _mm_setzero_pd();
715 fjz2 = _mm_setzero_pd();
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
721 if (gmx_mm_any_lt(rsq00,rcutoff2))
724 /* REACTION-FIELD ELECTROSTATICS */
725 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
726 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
728 /* LENNARD-JONES DISPERSION/REPULSION */
730 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
731 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
732 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
733 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
734 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
735 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
737 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm_and_pd(velec,cutoff_mask);
741 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
742 velecsum = _mm_add_pd(velecsum,velec);
743 vvdw = _mm_and_pd(vvdw,cutoff_mask);
744 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
745 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
747 fscal = _mm_add_pd(felec,fvdw);
749 fscal = _mm_and_pd(fscal,cutoff_mask);
751 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
753 /* Calculate temporary vectorial force */
754 tx = _mm_mul_pd(fscal,dx00);
755 ty = _mm_mul_pd(fscal,dy00);
756 tz = _mm_mul_pd(fscal,dz00);
758 /* Update vectorial force */
759 fix0 = _mm_add_pd(fix0,tx);
760 fiy0 = _mm_add_pd(fiy0,ty);
761 fiz0 = _mm_add_pd(fiz0,tz);
763 fjx0 = _mm_add_pd(fjx0,tx);
764 fjy0 = _mm_add_pd(fjy0,ty);
765 fjz0 = _mm_add_pd(fjz0,tz);
769 /**************************
770 * CALCULATE INTERACTIONS *
771 **************************/
773 if (gmx_mm_any_lt(rsq01,rcutoff2))
776 /* REACTION-FIELD ELECTROSTATICS */
777 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
778 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
780 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm_and_pd(velec,cutoff_mask);
784 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
785 velecsum = _mm_add_pd(velecsum,velec);
789 fscal = _mm_and_pd(fscal,cutoff_mask);
791 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
793 /* Calculate temporary vectorial force */
794 tx = _mm_mul_pd(fscal,dx01);
795 ty = _mm_mul_pd(fscal,dy01);
796 tz = _mm_mul_pd(fscal,dz01);
798 /* Update vectorial force */
799 fix0 = _mm_add_pd(fix0,tx);
800 fiy0 = _mm_add_pd(fiy0,ty);
801 fiz0 = _mm_add_pd(fiz0,tz);
803 fjx1 = _mm_add_pd(fjx1,tx);
804 fjy1 = _mm_add_pd(fjy1,ty);
805 fjz1 = _mm_add_pd(fjz1,tz);
809 /**************************
810 * CALCULATE INTERACTIONS *
811 **************************/
813 if (gmx_mm_any_lt(rsq02,rcutoff2))
816 /* REACTION-FIELD ELECTROSTATICS */
817 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
818 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
820 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
822 /* Update potential sum for this i atom from the interaction with this j atom. */
823 velec = _mm_and_pd(velec,cutoff_mask);
824 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
825 velecsum = _mm_add_pd(velecsum,velec);
829 fscal = _mm_and_pd(fscal,cutoff_mask);
831 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
833 /* Calculate temporary vectorial force */
834 tx = _mm_mul_pd(fscal,dx02);
835 ty = _mm_mul_pd(fscal,dy02);
836 tz = _mm_mul_pd(fscal,dz02);
838 /* Update vectorial force */
839 fix0 = _mm_add_pd(fix0,tx);
840 fiy0 = _mm_add_pd(fiy0,ty);
841 fiz0 = _mm_add_pd(fiz0,tz);
843 fjx2 = _mm_add_pd(fjx2,tx);
844 fjy2 = _mm_add_pd(fjy2,ty);
845 fjz2 = _mm_add_pd(fjz2,tz);
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 if (gmx_mm_any_lt(rsq10,rcutoff2))
856 /* REACTION-FIELD ELECTROSTATICS */
857 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
858 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
860 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm_and_pd(velec,cutoff_mask);
864 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
865 velecsum = _mm_add_pd(velecsum,velec);
869 fscal = _mm_and_pd(fscal,cutoff_mask);
871 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
873 /* Calculate temporary vectorial force */
874 tx = _mm_mul_pd(fscal,dx10);
875 ty = _mm_mul_pd(fscal,dy10);
876 tz = _mm_mul_pd(fscal,dz10);
878 /* Update vectorial force */
879 fix1 = _mm_add_pd(fix1,tx);
880 fiy1 = _mm_add_pd(fiy1,ty);
881 fiz1 = _mm_add_pd(fiz1,tz);
883 fjx0 = _mm_add_pd(fjx0,tx);
884 fjy0 = _mm_add_pd(fjy0,ty);
885 fjz0 = _mm_add_pd(fjz0,tz);
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 if (gmx_mm_any_lt(rsq11,rcutoff2))
896 /* REACTION-FIELD ELECTROSTATICS */
897 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
898 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
900 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
902 /* Update potential sum for this i atom from the interaction with this j atom. */
903 velec = _mm_and_pd(velec,cutoff_mask);
904 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
905 velecsum = _mm_add_pd(velecsum,velec);
909 fscal = _mm_and_pd(fscal,cutoff_mask);
911 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_pd(fscal,dx11);
915 ty = _mm_mul_pd(fscal,dy11);
916 tz = _mm_mul_pd(fscal,dz11);
918 /* Update vectorial force */
919 fix1 = _mm_add_pd(fix1,tx);
920 fiy1 = _mm_add_pd(fiy1,ty);
921 fiz1 = _mm_add_pd(fiz1,tz);
923 fjx1 = _mm_add_pd(fjx1,tx);
924 fjy1 = _mm_add_pd(fjy1,ty);
925 fjz1 = _mm_add_pd(fjz1,tz);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 if (gmx_mm_any_lt(rsq12,rcutoff2))
936 /* REACTION-FIELD ELECTROSTATICS */
937 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
938 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
940 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
942 /* Update potential sum for this i atom from the interaction with this j atom. */
943 velec = _mm_and_pd(velec,cutoff_mask);
944 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
945 velecsum = _mm_add_pd(velecsum,velec);
949 fscal = _mm_and_pd(fscal,cutoff_mask);
951 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
953 /* Calculate temporary vectorial force */
954 tx = _mm_mul_pd(fscal,dx12);
955 ty = _mm_mul_pd(fscal,dy12);
956 tz = _mm_mul_pd(fscal,dz12);
958 /* Update vectorial force */
959 fix1 = _mm_add_pd(fix1,tx);
960 fiy1 = _mm_add_pd(fiy1,ty);
961 fiz1 = _mm_add_pd(fiz1,tz);
963 fjx2 = _mm_add_pd(fjx2,tx);
964 fjy2 = _mm_add_pd(fjy2,ty);
965 fjz2 = _mm_add_pd(fjz2,tz);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 if (gmx_mm_any_lt(rsq20,rcutoff2))
976 /* REACTION-FIELD ELECTROSTATICS */
977 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
978 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
980 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
982 /* Update potential sum for this i atom from the interaction with this j atom. */
983 velec = _mm_and_pd(velec,cutoff_mask);
984 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
985 velecsum = _mm_add_pd(velecsum,velec);
989 fscal = _mm_and_pd(fscal,cutoff_mask);
991 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
993 /* Calculate temporary vectorial force */
994 tx = _mm_mul_pd(fscal,dx20);
995 ty = _mm_mul_pd(fscal,dy20);
996 tz = _mm_mul_pd(fscal,dz20);
998 /* Update vectorial force */
999 fix2 = _mm_add_pd(fix2,tx);
1000 fiy2 = _mm_add_pd(fiy2,ty);
1001 fiz2 = _mm_add_pd(fiz2,tz);
1003 fjx0 = _mm_add_pd(fjx0,tx);
1004 fjy0 = _mm_add_pd(fjy0,ty);
1005 fjz0 = _mm_add_pd(fjz0,tz);
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 if (gmx_mm_any_lt(rsq21,rcutoff2))
1016 /* REACTION-FIELD ELECTROSTATICS */
1017 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1018 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1020 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1022 /* Update potential sum for this i atom from the interaction with this j atom. */
1023 velec = _mm_and_pd(velec,cutoff_mask);
1024 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1025 velecsum = _mm_add_pd(velecsum,velec);
1029 fscal = _mm_and_pd(fscal,cutoff_mask);
1031 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1033 /* Calculate temporary vectorial force */
1034 tx = _mm_mul_pd(fscal,dx21);
1035 ty = _mm_mul_pd(fscal,dy21);
1036 tz = _mm_mul_pd(fscal,dz21);
1038 /* Update vectorial force */
1039 fix2 = _mm_add_pd(fix2,tx);
1040 fiy2 = _mm_add_pd(fiy2,ty);
1041 fiz2 = _mm_add_pd(fiz2,tz);
1043 fjx1 = _mm_add_pd(fjx1,tx);
1044 fjy1 = _mm_add_pd(fjy1,ty);
1045 fjz1 = _mm_add_pd(fjz1,tz);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 if (gmx_mm_any_lt(rsq22,rcutoff2))
1056 /* REACTION-FIELD ELECTROSTATICS */
1057 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1058 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1060 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1062 /* Update potential sum for this i atom from the interaction with this j atom. */
1063 velec = _mm_and_pd(velec,cutoff_mask);
1064 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1065 velecsum = _mm_add_pd(velecsum,velec);
1069 fscal = _mm_and_pd(fscal,cutoff_mask);
1071 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1073 /* Calculate temporary vectorial force */
1074 tx = _mm_mul_pd(fscal,dx22);
1075 ty = _mm_mul_pd(fscal,dy22);
1076 tz = _mm_mul_pd(fscal,dz22);
1078 /* Update vectorial force */
1079 fix2 = _mm_add_pd(fix2,tx);
1080 fiy2 = _mm_add_pd(fiy2,ty);
1081 fiz2 = _mm_add_pd(fiz2,tz);
1083 fjx2 = _mm_add_pd(fjx2,tx);
1084 fjy2 = _mm_add_pd(fjy2,ty);
1085 fjz2 = _mm_add_pd(fjz2,tz);
1089 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1091 /* Inner loop uses 342 flops */
1094 /* End of innermost loop */
1096 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1097 f+i_coord_offset,fshift+i_shift_offset);
1100 /* Update potential energies */
1101 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1102 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1104 /* Increment number of inner iterations */
1105 inneriter += j_index_end - j_index_start;
1107 /* Outer loop uses 20 flops */
1110 /* Increment number of outer iterations */
1113 /* Update outer/inner flops */
1115 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342);
1118 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_double
1119 * Electrostatics interaction: ReactionField
1120 * VdW interaction: LennardJones
1121 * Geometry: Water3-Water3
1122 * Calculate force/pot: Force
1125 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse4_1_double
1126 (t_nblist * gmx_restrict nlist,
1127 rvec * gmx_restrict xx,
1128 rvec * gmx_restrict ff,
1129 t_forcerec * gmx_restrict fr,
1130 t_mdatoms * gmx_restrict mdatoms,
1131 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1132 t_nrnb * gmx_restrict nrnb)
1134 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1135 * just 0 for non-waters.
1136 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1137 * jnr indices corresponding to data put in the four positions in the SIMD register.
1139 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1140 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1142 int j_coord_offsetA,j_coord_offsetB;
1143 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1144 real rcutoff_scalar;
1145 real *shiftvec,*fshift,*x,*f;
1146 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1148 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1150 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1152 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1153 int vdwjidx0A,vdwjidx0B;
1154 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1155 int vdwjidx1A,vdwjidx1B;
1156 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1157 int vdwjidx2A,vdwjidx2B;
1158 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1159 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1160 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1161 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1162 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1163 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1164 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1165 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1166 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1167 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1168 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1171 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1174 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1175 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1176 __m128d dummy_mask,cutoff_mask;
1177 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1178 __m128d one = _mm_set1_pd(1.0);
1179 __m128d two = _mm_set1_pd(2.0);
1185 jindex = nlist->jindex;
1187 shiftidx = nlist->shift;
1189 shiftvec = fr->shift_vec[0];
1190 fshift = fr->fshift[0];
1191 facel = _mm_set1_pd(fr->epsfac);
1192 charge = mdatoms->chargeA;
1193 krf = _mm_set1_pd(fr->ic->k_rf);
1194 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1195 crf = _mm_set1_pd(fr->ic->c_rf);
1196 nvdwtype = fr->ntype;
1197 vdwparam = fr->nbfp;
1198 vdwtype = mdatoms->typeA;
1200 /* Setup water-specific parameters */
1201 inr = nlist->iinr[0];
1202 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1203 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1204 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1205 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1207 jq0 = _mm_set1_pd(charge[inr+0]);
1208 jq1 = _mm_set1_pd(charge[inr+1]);
1209 jq2 = _mm_set1_pd(charge[inr+2]);
1210 vdwjidx0A = 2*vdwtype[inr+0];
1211 qq00 = _mm_mul_pd(iq0,jq0);
1212 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1213 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1214 qq01 = _mm_mul_pd(iq0,jq1);
1215 qq02 = _mm_mul_pd(iq0,jq2);
1216 qq10 = _mm_mul_pd(iq1,jq0);
1217 qq11 = _mm_mul_pd(iq1,jq1);
1218 qq12 = _mm_mul_pd(iq1,jq2);
1219 qq20 = _mm_mul_pd(iq2,jq0);
1220 qq21 = _mm_mul_pd(iq2,jq1);
1221 qq22 = _mm_mul_pd(iq2,jq2);
1223 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1224 rcutoff_scalar = fr->rcoulomb;
1225 rcutoff = _mm_set1_pd(rcutoff_scalar);
1226 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1228 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1229 rvdw = _mm_set1_pd(fr->rvdw);
1231 /* Avoid stupid compiler warnings */
1233 j_coord_offsetA = 0;
1234 j_coord_offsetB = 0;
1239 /* Start outer loop over neighborlists */
1240 for(iidx=0; iidx<nri; iidx++)
1242 /* Load shift vector for this list */
1243 i_shift_offset = DIM*shiftidx[iidx];
1245 /* Load limits for loop over neighbors */
1246 j_index_start = jindex[iidx];
1247 j_index_end = jindex[iidx+1];
1249 /* Get outer coordinate index */
1251 i_coord_offset = DIM*inr;
1253 /* Load i particle coords and add shift vector */
1254 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1255 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1257 fix0 = _mm_setzero_pd();
1258 fiy0 = _mm_setzero_pd();
1259 fiz0 = _mm_setzero_pd();
1260 fix1 = _mm_setzero_pd();
1261 fiy1 = _mm_setzero_pd();
1262 fiz1 = _mm_setzero_pd();
1263 fix2 = _mm_setzero_pd();
1264 fiy2 = _mm_setzero_pd();
1265 fiz2 = _mm_setzero_pd();
1267 /* Start inner kernel loop */
1268 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1271 /* Get j neighbor index, and coordinate index */
1273 jnrB = jjnr[jidx+1];
1274 j_coord_offsetA = DIM*jnrA;
1275 j_coord_offsetB = DIM*jnrB;
1277 /* load j atom coordinates */
1278 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1279 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1281 /* Calculate displacement vector */
1282 dx00 = _mm_sub_pd(ix0,jx0);
1283 dy00 = _mm_sub_pd(iy0,jy0);
1284 dz00 = _mm_sub_pd(iz0,jz0);
1285 dx01 = _mm_sub_pd(ix0,jx1);
1286 dy01 = _mm_sub_pd(iy0,jy1);
1287 dz01 = _mm_sub_pd(iz0,jz1);
1288 dx02 = _mm_sub_pd(ix0,jx2);
1289 dy02 = _mm_sub_pd(iy0,jy2);
1290 dz02 = _mm_sub_pd(iz0,jz2);
1291 dx10 = _mm_sub_pd(ix1,jx0);
1292 dy10 = _mm_sub_pd(iy1,jy0);
1293 dz10 = _mm_sub_pd(iz1,jz0);
1294 dx11 = _mm_sub_pd(ix1,jx1);
1295 dy11 = _mm_sub_pd(iy1,jy1);
1296 dz11 = _mm_sub_pd(iz1,jz1);
1297 dx12 = _mm_sub_pd(ix1,jx2);
1298 dy12 = _mm_sub_pd(iy1,jy2);
1299 dz12 = _mm_sub_pd(iz1,jz2);
1300 dx20 = _mm_sub_pd(ix2,jx0);
1301 dy20 = _mm_sub_pd(iy2,jy0);
1302 dz20 = _mm_sub_pd(iz2,jz0);
1303 dx21 = _mm_sub_pd(ix2,jx1);
1304 dy21 = _mm_sub_pd(iy2,jy1);
1305 dz21 = _mm_sub_pd(iz2,jz1);
1306 dx22 = _mm_sub_pd(ix2,jx2);
1307 dy22 = _mm_sub_pd(iy2,jy2);
1308 dz22 = _mm_sub_pd(iz2,jz2);
1310 /* Calculate squared distance and things based on it */
1311 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1312 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1313 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1314 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1315 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1316 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1317 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1318 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1319 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1321 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1322 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1323 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1324 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1325 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1326 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1327 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1328 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1329 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1331 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1332 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1333 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1334 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1335 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1336 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1337 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1338 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1339 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1341 fjx0 = _mm_setzero_pd();
1342 fjy0 = _mm_setzero_pd();
1343 fjz0 = _mm_setzero_pd();
1344 fjx1 = _mm_setzero_pd();
1345 fjy1 = _mm_setzero_pd();
1346 fjz1 = _mm_setzero_pd();
1347 fjx2 = _mm_setzero_pd();
1348 fjy2 = _mm_setzero_pd();
1349 fjz2 = _mm_setzero_pd();
1351 /**************************
1352 * CALCULATE INTERACTIONS *
1353 **************************/
1355 if (gmx_mm_any_lt(rsq00,rcutoff2))
1358 /* REACTION-FIELD ELECTROSTATICS */
1359 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1361 /* LENNARD-JONES DISPERSION/REPULSION */
1363 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1364 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1366 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1368 fscal = _mm_add_pd(felec,fvdw);
1370 fscal = _mm_and_pd(fscal,cutoff_mask);
1372 /* Calculate temporary vectorial force */
1373 tx = _mm_mul_pd(fscal,dx00);
1374 ty = _mm_mul_pd(fscal,dy00);
1375 tz = _mm_mul_pd(fscal,dz00);
1377 /* Update vectorial force */
1378 fix0 = _mm_add_pd(fix0,tx);
1379 fiy0 = _mm_add_pd(fiy0,ty);
1380 fiz0 = _mm_add_pd(fiz0,tz);
1382 fjx0 = _mm_add_pd(fjx0,tx);
1383 fjy0 = _mm_add_pd(fjy0,ty);
1384 fjz0 = _mm_add_pd(fjz0,tz);
1388 /**************************
1389 * CALCULATE INTERACTIONS *
1390 **************************/
1392 if (gmx_mm_any_lt(rsq01,rcutoff2))
1395 /* REACTION-FIELD ELECTROSTATICS */
1396 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1398 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1402 fscal = _mm_and_pd(fscal,cutoff_mask);
1404 /* Calculate temporary vectorial force */
1405 tx = _mm_mul_pd(fscal,dx01);
1406 ty = _mm_mul_pd(fscal,dy01);
1407 tz = _mm_mul_pd(fscal,dz01);
1409 /* Update vectorial force */
1410 fix0 = _mm_add_pd(fix0,tx);
1411 fiy0 = _mm_add_pd(fiy0,ty);
1412 fiz0 = _mm_add_pd(fiz0,tz);
1414 fjx1 = _mm_add_pd(fjx1,tx);
1415 fjy1 = _mm_add_pd(fjy1,ty);
1416 fjz1 = _mm_add_pd(fjz1,tz);
1420 /**************************
1421 * CALCULATE INTERACTIONS *
1422 **************************/
1424 if (gmx_mm_any_lt(rsq02,rcutoff2))
1427 /* REACTION-FIELD ELECTROSTATICS */
1428 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1430 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1434 fscal = _mm_and_pd(fscal,cutoff_mask);
1436 /* Calculate temporary vectorial force */
1437 tx = _mm_mul_pd(fscal,dx02);
1438 ty = _mm_mul_pd(fscal,dy02);
1439 tz = _mm_mul_pd(fscal,dz02);
1441 /* Update vectorial force */
1442 fix0 = _mm_add_pd(fix0,tx);
1443 fiy0 = _mm_add_pd(fiy0,ty);
1444 fiz0 = _mm_add_pd(fiz0,tz);
1446 fjx2 = _mm_add_pd(fjx2,tx);
1447 fjy2 = _mm_add_pd(fjy2,ty);
1448 fjz2 = _mm_add_pd(fjz2,tz);
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 if (gmx_mm_any_lt(rsq10,rcutoff2))
1459 /* REACTION-FIELD ELECTROSTATICS */
1460 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1462 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1466 fscal = _mm_and_pd(fscal,cutoff_mask);
1468 /* Calculate temporary vectorial force */
1469 tx = _mm_mul_pd(fscal,dx10);
1470 ty = _mm_mul_pd(fscal,dy10);
1471 tz = _mm_mul_pd(fscal,dz10);
1473 /* Update vectorial force */
1474 fix1 = _mm_add_pd(fix1,tx);
1475 fiy1 = _mm_add_pd(fiy1,ty);
1476 fiz1 = _mm_add_pd(fiz1,tz);
1478 fjx0 = _mm_add_pd(fjx0,tx);
1479 fjy0 = _mm_add_pd(fjy0,ty);
1480 fjz0 = _mm_add_pd(fjz0,tz);
1484 /**************************
1485 * CALCULATE INTERACTIONS *
1486 **************************/
1488 if (gmx_mm_any_lt(rsq11,rcutoff2))
1491 /* REACTION-FIELD ELECTROSTATICS */
1492 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1494 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1498 fscal = _mm_and_pd(fscal,cutoff_mask);
1500 /* Calculate temporary vectorial force */
1501 tx = _mm_mul_pd(fscal,dx11);
1502 ty = _mm_mul_pd(fscal,dy11);
1503 tz = _mm_mul_pd(fscal,dz11);
1505 /* Update vectorial force */
1506 fix1 = _mm_add_pd(fix1,tx);
1507 fiy1 = _mm_add_pd(fiy1,ty);
1508 fiz1 = _mm_add_pd(fiz1,tz);
1510 fjx1 = _mm_add_pd(fjx1,tx);
1511 fjy1 = _mm_add_pd(fjy1,ty);
1512 fjz1 = _mm_add_pd(fjz1,tz);
1516 /**************************
1517 * CALCULATE INTERACTIONS *
1518 **************************/
1520 if (gmx_mm_any_lt(rsq12,rcutoff2))
1523 /* REACTION-FIELD ELECTROSTATICS */
1524 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1526 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1530 fscal = _mm_and_pd(fscal,cutoff_mask);
1532 /* Calculate temporary vectorial force */
1533 tx = _mm_mul_pd(fscal,dx12);
1534 ty = _mm_mul_pd(fscal,dy12);
1535 tz = _mm_mul_pd(fscal,dz12);
1537 /* Update vectorial force */
1538 fix1 = _mm_add_pd(fix1,tx);
1539 fiy1 = _mm_add_pd(fiy1,ty);
1540 fiz1 = _mm_add_pd(fiz1,tz);
1542 fjx2 = _mm_add_pd(fjx2,tx);
1543 fjy2 = _mm_add_pd(fjy2,ty);
1544 fjz2 = _mm_add_pd(fjz2,tz);
1548 /**************************
1549 * CALCULATE INTERACTIONS *
1550 **************************/
1552 if (gmx_mm_any_lt(rsq20,rcutoff2))
1555 /* REACTION-FIELD ELECTROSTATICS */
1556 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1558 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1562 fscal = _mm_and_pd(fscal,cutoff_mask);
1564 /* Calculate temporary vectorial force */
1565 tx = _mm_mul_pd(fscal,dx20);
1566 ty = _mm_mul_pd(fscal,dy20);
1567 tz = _mm_mul_pd(fscal,dz20);
1569 /* Update vectorial force */
1570 fix2 = _mm_add_pd(fix2,tx);
1571 fiy2 = _mm_add_pd(fiy2,ty);
1572 fiz2 = _mm_add_pd(fiz2,tz);
1574 fjx0 = _mm_add_pd(fjx0,tx);
1575 fjy0 = _mm_add_pd(fjy0,ty);
1576 fjz0 = _mm_add_pd(fjz0,tz);
1580 /**************************
1581 * CALCULATE INTERACTIONS *
1582 **************************/
1584 if (gmx_mm_any_lt(rsq21,rcutoff2))
1587 /* REACTION-FIELD ELECTROSTATICS */
1588 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1590 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1594 fscal = _mm_and_pd(fscal,cutoff_mask);
1596 /* Calculate temporary vectorial force */
1597 tx = _mm_mul_pd(fscal,dx21);
1598 ty = _mm_mul_pd(fscal,dy21);
1599 tz = _mm_mul_pd(fscal,dz21);
1601 /* Update vectorial force */
1602 fix2 = _mm_add_pd(fix2,tx);
1603 fiy2 = _mm_add_pd(fiy2,ty);
1604 fiz2 = _mm_add_pd(fiz2,tz);
1606 fjx1 = _mm_add_pd(fjx1,tx);
1607 fjy1 = _mm_add_pd(fjy1,ty);
1608 fjz1 = _mm_add_pd(fjz1,tz);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 if (gmx_mm_any_lt(rsq22,rcutoff2))
1619 /* REACTION-FIELD ELECTROSTATICS */
1620 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1622 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1626 fscal = _mm_and_pd(fscal,cutoff_mask);
1628 /* Calculate temporary vectorial force */
1629 tx = _mm_mul_pd(fscal,dx22);
1630 ty = _mm_mul_pd(fscal,dy22);
1631 tz = _mm_mul_pd(fscal,dz22);
1633 /* Update vectorial force */
1634 fix2 = _mm_add_pd(fix2,tx);
1635 fiy2 = _mm_add_pd(fiy2,ty);
1636 fiz2 = _mm_add_pd(fiz2,tz);
1638 fjx2 = _mm_add_pd(fjx2,tx);
1639 fjy2 = _mm_add_pd(fjy2,ty);
1640 fjz2 = _mm_add_pd(fjz2,tz);
1644 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1646 /* Inner loop uses 277 flops */
1649 if(jidx<j_index_end)
1653 j_coord_offsetA = DIM*jnrA;
1655 /* load j atom coordinates */
1656 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1657 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1659 /* Calculate displacement vector */
1660 dx00 = _mm_sub_pd(ix0,jx0);
1661 dy00 = _mm_sub_pd(iy0,jy0);
1662 dz00 = _mm_sub_pd(iz0,jz0);
1663 dx01 = _mm_sub_pd(ix0,jx1);
1664 dy01 = _mm_sub_pd(iy0,jy1);
1665 dz01 = _mm_sub_pd(iz0,jz1);
1666 dx02 = _mm_sub_pd(ix0,jx2);
1667 dy02 = _mm_sub_pd(iy0,jy2);
1668 dz02 = _mm_sub_pd(iz0,jz2);
1669 dx10 = _mm_sub_pd(ix1,jx0);
1670 dy10 = _mm_sub_pd(iy1,jy0);
1671 dz10 = _mm_sub_pd(iz1,jz0);
1672 dx11 = _mm_sub_pd(ix1,jx1);
1673 dy11 = _mm_sub_pd(iy1,jy1);
1674 dz11 = _mm_sub_pd(iz1,jz1);
1675 dx12 = _mm_sub_pd(ix1,jx2);
1676 dy12 = _mm_sub_pd(iy1,jy2);
1677 dz12 = _mm_sub_pd(iz1,jz2);
1678 dx20 = _mm_sub_pd(ix2,jx0);
1679 dy20 = _mm_sub_pd(iy2,jy0);
1680 dz20 = _mm_sub_pd(iz2,jz0);
1681 dx21 = _mm_sub_pd(ix2,jx1);
1682 dy21 = _mm_sub_pd(iy2,jy1);
1683 dz21 = _mm_sub_pd(iz2,jz1);
1684 dx22 = _mm_sub_pd(ix2,jx2);
1685 dy22 = _mm_sub_pd(iy2,jy2);
1686 dz22 = _mm_sub_pd(iz2,jz2);
1688 /* Calculate squared distance and things based on it */
1689 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1690 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1691 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1692 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1693 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1694 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1695 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1696 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1697 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1699 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1700 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1701 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1702 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1703 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1704 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1705 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1706 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1707 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1709 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1710 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1711 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1712 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1713 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1714 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1715 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1716 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1717 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1719 fjx0 = _mm_setzero_pd();
1720 fjy0 = _mm_setzero_pd();
1721 fjz0 = _mm_setzero_pd();
1722 fjx1 = _mm_setzero_pd();
1723 fjy1 = _mm_setzero_pd();
1724 fjz1 = _mm_setzero_pd();
1725 fjx2 = _mm_setzero_pd();
1726 fjy2 = _mm_setzero_pd();
1727 fjz2 = _mm_setzero_pd();
1729 /**************************
1730 * CALCULATE INTERACTIONS *
1731 **************************/
1733 if (gmx_mm_any_lt(rsq00,rcutoff2))
1736 /* REACTION-FIELD ELECTROSTATICS */
1737 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1739 /* LENNARD-JONES DISPERSION/REPULSION */
1741 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1742 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1744 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1746 fscal = _mm_add_pd(felec,fvdw);
1748 fscal = _mm_and_pd(fscal,cutoff_mask);
1750 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1752 /* Calculate temporary vectorial force */
1753 tx = _mm_mul_pd(fscal,dx00);
1754 ty = _mm_mul_pd(fscal,dy00);
1755 tz = _mm_mul_pd(fscal,dz00);
1757 /* Update vectorial force */
1758 fix0 = _mm_add_pd(fix0,tx);
1759 fiy0 = _mm_add_pd(fiy0,ty);
1760 fiz0 = _mm_add_pd(fiz0,tz);
1762 fjx0 = _mm_add_pd(fjx0,tx);
1763 fjy0 = _mm_add_pd(fjy0,ty);
1764 fjz0 = _mm_add_pd(fjz0,tz);
1768 /**************************
1769 * CALCULATE INTERACTIONS *
1770 **************************/
1772 if (gmx_mm_any_lt(rsq01,rcutoff2))
1775 /* REACTION-FIELD ELECTROSTATICS */
1776 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1778 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1782 fscal = _mm_and_pd(fscal,cutoff_mask);
1784 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1786 /* Calculate temporary vectorial force */
1787 tx = _mm_mul_pd(fscal,dx01);
1788 ty = _mm_mul_pd(fscal,dy01);
1789 tz = _mm_mul_pd(fscal,dz01);
1791 /* Update vectorial force */
1792 fix0 = _mm_add_pd(fix0,tx);
1793 fiy0 = _mm_add_pd(fiy0,ty);
1794 fiz0 = _mm_add_pd(fiz0,tz);
1796 fjx1 = _mm_add_pd(fjx1,tx);
1797 fjy1 = _mm_add_pd(fjy1,ty);
1798 fjz1 = _mm_add_pd(fjz1,tz);
1802 /**************************
1803 * CALCULATE INTERACTIONS *
1804 **************************/
1806 if (gmx_mm_any_lt(rsq02,rcutoff2))
1809 /* REACTION-FIELD ELECTROSTATICS */
1810 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1812 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1816 fscal = _mm_and_pd(fscal,cutoff_mask);
1818 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1820 /* Calculate temporary vectorial force */
1821 tx = _mm_mul_pd(fscal,dx02);
1822 ty = _mm_mul_pd(fscal,dy02);
1823 tz = _mm_mul_pd(fscal,dz02);
1825 /* Update vectorial force */
1826 fix0 = _mm_add_pd(fix0,tx);
1827 fiy0 = _mm_add_pd(fiy0,ty);
1828 fiz0 = _mm_add_pd(fiz0,tz);
1830 fjx2 = _mm_add_pd(fjx2,tx);
1831 fjy2 = _mm_add_pd(fjy2,ty);
1832 fjz2 = _mm_add_pd(fjz2,tz);
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1840 if (gmx_mm_any_lt(rsq10,rcutoff2))
1843 /* REACTION-FIELD ELECTROSTATICS */
1844 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1846 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1850 fscal = _mm_and_pd(fscal,cutoff_mask);
1852 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1854 /* Calculate temporary vectorial force */
1855 tx = _mm_mul_pd(fscal,dx10);
1856 ty = _mm_mul_pd(fscal,dy10);
1857 tz = _mm_mul_pd(fscal,dz10);
1859 /* Update vectorial force */
1860 fix1 = _mm_add_pd(fix1,tx);
1861 fiy1 = _mm_add_pd(fiy1,ty);
1862 fiz1 = _mm_add_pd(fiz1,tz);
1864 fjx0 = _mm_add_pd(fjx0,tx);
1865 fjy0 = _mm_add_pd(fjy0,ty);
1866 fjz0 = _mm_add_pd(fjz0,tz);
1870 /**************************
1871 * CALCULATE INTERACTIONS *
1872 **************************/
1874 if (gmx_mm_any_lt(rsq11,rcutoff2))
1877 /* REACTION-FIELD ELECTROSTATICS */
1878 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1880 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1884 fscal = _mm_and_pd(fscal,cutoff_mask);
1886 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1888 /* Calculate temporary vectorial force */
1889 tx = _mm_mul_pd(fscal,dx11);
1890 ty = _mm_mul_pd(fscal,dy11);
1891 tz = _mm_mul_pd(fscal,dz11);
1893 /* Update vectorial force */
1894 fix1 = _mm_add_pd(fix1,tx);
1895 fiy1 = _mm_add_pd(fiy1,ty);
1896 fiz1 = _mm_add_pd(fiz1,tz);
1898 fjx1 = _mm_add_pd(fjx1,tx);
1899 fjy1 = _mm_add_pd(fjy1,ty);
1900 fjz1 = _mm_add_pd(fjz1,tz);
1904 /**************************
1905 * CALCULATE INTERACTIONS *
1906 **************************/
1908 if (gmx_mm_any_lt(rsq12,rcutoff2))
1911 /* REACTION-FIELD ELECTROSTATICS */
1912 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1914 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1918 fscal = _mm_and_pd(fscal,cutoff_mask);
1920 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1922 /* Calculate temporary vectorial force */
1923 tx = _mm_mul_pd(fscal,dx12);
1924 ty = _mm_mul_pd(fscal,dy12);
1925 tz = _mm_mul_pd(fscal,dz12);
1927 /* Update vectorial force */
1928 fix1 = _mm_add_pd(fix1,tx);
1929 fiy1 = _mm_add_pd(fiy1,ty);
1930 fiz1 = _mm_add_pd(fiz1,tz);
1932 fjx2 = _mm_add_pd(fjx2,tx);
1933 fjy2 = _mm_add_pd(fjy2,ty);
1934 fjz2 = _mm_add_pd(fjz2,tz);
1938 /**************************
1939 * CALCULATE INTERACTIONS *
1940 **************************/
1942 if (gmx_mm_any_lt(rsq20,rcutoff2))
1945 /* REACTION-FIELD ELECTROSTATICS */
1946 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1948 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1952 fscal = _mm_and_pd(fscal,cutoff_mask);
1954 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1956 /* Calculate temporary vectorial force */
1957 tx = _mm_mul_pd(fscal,dx20);
1958 ty = _mm_mul_pd(fscal,dy20);
1959 tz = _mm_mul_pd(fscal,dz20);
1961 /* Update vectorial force */
1962 fix2 = _mm_add_pd(fix2,tx);
1963 fiy2 = _mm_add_pd(fiy2,ty);
1964 fiz2 = _mm_add_pd(fiz2,tz);
1966 fjx0 = _mm_add_pd(fjx0,tx);
1967 fjy0 = _mm_add_pd(fjy0,ty);
1968 fjz0 = _mm_add_pd(fjz0,tz);
1972 /**************************
1973 * CALCULATE INTERACTIONS *
1974 **************************/
1976 if (gmx_mm_any_lt(rsq21,rcutoff2))
1979 /* REACTION-FIELD ELECTROSTATICS */
1980 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1982 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1986 fscal = _mm_and_pd(fscal,cutoff_mask);
1988 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1990 /* Calculate temporary vectorial force */
1991 tx = _mm_mul_pd(fscal,dx21);
1992 ty = _mm_mul_pd(fscal,dy21);
1993 tz = _mm_mul_pd(fscal,dz21);
1995 /* Update vectorial force */
1996 fix2 = _mm_add_pd(fix2,tx);
1997 fiy2 = _mm_add_pd(fiy2,ty);
1998 fiz2 = _mm_add_pd(fiz2,tz);
2000 fjx1 = _mm_add_pd(fjx1,tx);
2001 fjy1 = _mm_add_pd(fjy1,ty);
2002 fjz1 = _mm_add_pd(fjz1,tz);
2006 /**************************
2007 * CALCULATE INTERACTIONS *
2008 **************************/
2010 if (gmx_mm_any_lt(rsq22,rcutoff2))
2013 /* REACTION-FIELD ELECTROSTATICS */
2014 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2016 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2020 fscal = _mm_and_pd(fscal,cutoff_mask);
2022 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2024 /* Calculate temporary vectorial force */
2025 tx = _mm_mul_pd(fscal,dx22);
2026 ty = _mm_mul_pd(fscal,dy22);
2027 tz = _mm_mul_pd(fscal,dz22);
2029 /* Update vectorial force */
2030 fix2 = _mm_add_pd(fix2,tx);
2031 fiy2 = _mm_add_pd(fiy2,ty);
2032 fiz2 = _mm_add_pd(fiz2,tz);
2034 fjx2 = _mm_add_pd(fjx2,tx);
2035 fjy2 = _mm_add_pd(fjy2,ty);
2036 fjz2 = _mm_add_pd(fjz2,tz);
2040 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2042 /* Inner loop uses 277 flops */
2045 /* End of innermost loop */
2047 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2048 f+i_coord_offset,fshift+i_shift_offset);
2050 /* Increment number of inner iterations */
2051 inneriter += j_index_end - j_index_start;
2053 /* Outer loop uses 18 flops */
2056 /* Increment number of outer iterations */
2059 /* Update outer/inner flops */
2061 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);